6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C12H18N7O6P — CID 5232296

About 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 5232296) has the molecular formula C12H18N7O6P and a molecular weight of 387.29 g/mol. Its IUPAC name is 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 5232296
• Molecular Formula: C12H18N7O6P
• Molecular Weight: 387.29 g/mol
• Exact Mass: 387.11
• IUPAC Name: 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: NCCNc1nc2c(N)ncnc2n1C1OC2COP(=O)(O)OC2C1O
• InChI: InChI=1S/C12H18N7O6P/c13-1-2-15-12-18-6-9(14)16-4-17-10(6)19(12)11-7(20)8-5(24-11)3-23-26(21,22)25-8/h4-5,7-8,11,20H,1-3,13H2,(H,15,18)(H,21,22)(H2,14,16,17)
• InChIKey: KENHRXLWWBDXBT-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 192.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.29
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 5232296) is 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is NCCNc1nc2c(N)ncnc2n1C1OC2COP(=O)(O)OC2C1O.

What is the InChIKey of 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is KENHRXLWWBDXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N7O6P/c13-1-2-15-12-18-6-9(14)16-4-17-10(6)19(12)11-7(20)8-5(24-11)3-23-26(21,22)25-8/h4-5,7-8,11,20H,1-3,13H2,(H,15,18)(H,21,22)(H2,14,16,17).

What are the key properties of 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 387.29 g/mol, XLogP of -1.45, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 5232296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).